N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide

C33H38ClN6O7P — CID 134534202

IUPACN-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide
SMILESCN(C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C33H38ClN6O7P/c1-33(2)44-27-24(18-39(3)25(41)19-48(42,46-22-14-6-4-7-15-22)47-23-16-8-5-9-17-23)43-31(28(27)45-33)40-20-35-26-29(36-21-12-10-11-13-21)37-32(34)38-30(26)40/h4-9,14-17,20-21,24,27-28,31H,10-13,18-19H2,1-3H3,(H,36,37,38)/t24-,27-,28-,31-/m1/s1
InChIKeyWIUWPYDIMBCALZ-GUYMFIDCSA-N
MW697.13 g/mol
LogP6.06
Rot. Bonds11

About N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide

N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide (PubChem CID 134534202) has the molecular formula C33H38ClN6O7P and a molecular weight of 697.13 g/mol. Its IUPAC name is N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide.

Molecular Properties

Compound NameN-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide
PubChem CID134534202
Molecular FormulaC33H38ClN6O7P
Molecular Weight697.13 g/mol
Exact Mass696.22
IUPAC NameN-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide
SMILESCN(C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C33H38ClN6O7P/c1-33(2)44-27-24(18-39(3)25(41)19-48(42,46-22-14-6-4-7-15-22)47-23-16-8-5-9-17-23)43-31(28(27)45-33)40-20-35-26-29(36-21-12-10-11-13-21)37-32(34)38-30(26)40/h4-9,14-17,20-21,24,27-28,31H,10-13,18-19H2,1-3H3,(H,36,37,38)/t24-,27-,28-,31-/m1/s1
InChIKeyWIUWPYDIMBCALZ-GUYMFIDCSA-N
XLogP6.06
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.13
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide with MolForge

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Related Compounds

(2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid
CID 134524312
[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate
CID 163618729
propan-2-yl (2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 146415929
[(3aR,4R,6R,6aR)-4-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 20592053
2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid
CID 158250380
[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate
CID 146415930
ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate
CID 126599461
[(4R,6R,6aS)-4-[2-chloro-6-(4-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 169057756
[(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 169057814
[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469743
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide?
The IUPAC name of N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide (CID 134534202) is N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide.
What is the SMILES notation for N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide?
The canonical SMILES for N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide is CN(C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide?
The InChIKey is WIUWPYDIMBCALZ-GUYMFIDCSA-N. The full InChI is InChI=1S/C33H38ClN6O7P/c1-33(2)44-27-24(18-39(3)25(41)19-48(42,46-22-14-6-4-7-15-22)47-23-16-8-5-9-17-23)43-31(28(27)45-33)40-20-35-26-29(36-21-12-10-11-13-21)37-32(34)38-30(26)40/h4-9,14-17,20-21,24,27-28,31H,10-13,18-19H2,1-3H3,(H,36,37,38)/t24-,27-,28-,31-/m1/s1.
What are the key properties of N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide?
N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide has a molecular weight of 697.13 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide is sourced from PubChem (CID 134534202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).